3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine

C31H27FN6O2 — CID 137113604

About 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine

3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137113604) has the molecular formula C31H27FN6O2 and a molecular weight of 534.60 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 137113604
• Molecular Formula: C31H27FN6O2
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.22
• IUPAC Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C31H27FN6O2/c1-39-22-10-18(9-20(32)12-22)24-3-2-4-27-25(24)13-29(36-27)31-26-14-28(35-17-30(26)37-38-31)19-11-23(16-34-15-19)40-21-5-7-33-8-6-21/h2-4,9-17,21,33,36H,5-8H2,1H3,(H,37,38)
• InChIKey: KBILGSWNDVTDEB-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 100.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine (CID 137113604) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1.

What is the InChIKey of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is KBILGSWNDVTDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O2/c1-39-22-10-18(9-20(32)12-22)24-3-2-4-27-25(24)13-29(36-27)31-26-14-28(35-17-30(26)37-38-31)19-11-23(16-34-15-19)40-21-5-7-33-8-6-21/h2-4,9-17,21,33,36H,5-8H2,1H3,(H,37,38).

What are the key properties of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 534.60 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137113604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).